Mol:FL5FAAGS0014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.2021 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 -0.8838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 0.5225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1515 -0.1993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2027 0.0894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4863 0.0971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0069 0.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 0.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2800 -0.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 -0.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 -0.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 1.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 15 20 1 0 0 0 0 8 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 19 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SVB 1 34 -2.5405 0.8379 S SKP 8 ID FL5FAAGS0014 KNApSAcK_ID C00005149 NAME Populnin CAS_RN 16290-07-6 FORMULA C21H20O11 EXACTMASS 448.100561482 AVERAGEMASS 448.3769 SMILES c(c4)c(ccc(O)4)C(=C3O)Oc(c1)c(C3=O)c(cc(O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)1)O M END